Basic information about inhibitors

IPAD-DB ID	C00722
Name	β-asarone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 1 6 O 3
Molecular Weight	208.25 g/mol
IUPAC Name	1, 2, 4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
InChI	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H, 1-4H3/b6-5-
InChIKey	RKFAZBXYICVSKP-WAYWQWQTSA-N
Canonical SMILES	CC=CC1=CC(=C(C=C1OC)OC)OC
PubChem CID	5281758
DrugBank Accession Number	-
CAS Registry Number	5273-86-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	Decreased cytotoxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) β-asarone administration significantly dose-dependently increased cell proliferation and decreased cytotoxicity, (2)β-asarone inhibited SA-βGal and improved cell senescence, (3)compared to the model, APP, PS1, Aβ, BACE1, and p62 were reduced, while SYN1, BECN1, and LC3 were increased after treatment with β-asarone, (4)β-asarone could protect a PC12 cell model against Aβ1-42 damage,
Research Models	PC12 cell
Main Source	The main constituent of Acorus tatarinowii Schott
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	208.25
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	223.377
Density(Computed by ADMETlab 2.0)	0.932
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0.571
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.281
LogD(Computed by ADMETlab 2.0)	3.051

ADMET properties

logP(Computed by ADMETlab 2.0)	2.849
TPSA(Computed by SwissADME)	27.69
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.44

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55